2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium

C68H130N4O12+2 — CID 162220213

About 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium

2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium (PubChem CID 162220213) has the molecular formula C68H130N4O12+2 and a molecular weight of 1195.80 g/mol. Its IUPAC name is 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
• PubChem CID: 162220213
• Molecular Formula: C68H130N4O12+2
• Molecular Weight: 1195.80 g/mol
• Exact Mass: 1194.97
• IUPAC Name: 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
• SMILES: CCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)C/C=C\CCCCCCCC(=O)NCCCCCCCCCCNC(C)=O.CCCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CCCC(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C40H75N3O7.C28H54NO5/c1-6-7-20-27-37(50-40(48)30-25-29-39(47)49-34-33-43(3,4)5)36(45)26-21-16-12-8-9-13-17-22-28-38(46)42-32-24-19-15-11-10-14-18-23-31-41-35(2)44;1-6-8-10-11-12-13-14-15-17-19-25(30)26(20-16-9-7-2)34-28(32)22-18-21-27(31)33-24-23-29(3,4)5/h16,21,36-37,45H,6-15,17-20,22-34H2,1-5H3,(H-,41,42,44,46);15,17,25-26,30H,6-14,16,18-24H2,1-5H3/q;+1/p+1/b21-16-;17-15-
• InChIKey: ZUABJPZTWQFOHH-CBNJFRHJSA-O
• XLogP: 13.27
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 56
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.80
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium (CID 162220213) is 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium is CCCCCC(OC(=O)CCCC(=O)OCC[N+](C)(C)C)C(O)C/C=C\CCCCCCCC(=O)NCCCCCCCCCCNC(C)=O.CCCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CCCC(=O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

The InChIKey is ZUABJPZTWQFOHH-CBNJFRHJSA-O. The full InChI is InChI=1S/C40H75N3O7.C28H54NO5/c1-6-7-20-27-37(50-40(48)30-25-29-39(47)49-34-33-43(3,4)5)36(45)26-21-16-12-8-9-13-17-22-28-38(46)42-32-24-19-15-11-10-14-18-23-31-41-35(2)44;1-6-8-10-11-12-13-14-15-17-19-25(30)26(20-16-9-7-2)34-28(32)22-18-21-27(31)33-24-23-29(3,4)5/h16,21,36-37,45H,6-15,17-20,22-34H2,1-5H3,(H-,41,42,44,46);15,17,25-26,30H,6-14,16,18-24H2,1-5H3/q;+1/p+1/b21-16-;17-15-.

What are the key properties of 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium?

2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium has a molecular weight of 1195.80 g/mol, XLogP of 13.27, 56 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-18-(10-acetamidodecylamino)-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium;2-[5-[(Z)-7-hydroxyoctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 162220213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).